2-[[4-[5-(2-methoxyethylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one

C32H30F5N7O3S — CID 165152803

About 2-[[4-[5-(2-methoxyethylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one

2-[[4-[5-(2-methoxyethylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (PubChem CID 165152803) has the molecular formula C32H30F5N7O3S and a molecular weight of 687.70 g/mol. Its IUPAC name is 2-[[4-[5-(2-methoxyethylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-[5-(2-methoxyethylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 165152803
• Molecular Formula: C32H30F5N7O3S
• Molecular Weight: 687.70 g/mol
• Exact Mass: 687.21
• IUPAC Name: 2-[[4-[5-(2-methoxyethylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
• SMILES: COCCNc1nc(-c2ccc(C=NN=C3SCC(=O)N3c3ccccc3C(C)C)cc2)nn1-c1ccc(OC(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C32H30F5N7O3S/c1-20(2)25-6-4-5-7-26(25)43-27(45)19-48-30(43)41-39-18-21-8-10-22(11-9-21)28-40-29(38-16-17-46-3)44(42-28)23-12-14-24(15-13-23)47-32(36,37)31(33,34)35/h4-15,18,20H,16-17,19H2,1-3H3,(H,38,40,42)
• InChIKey: IANWDPZTLQUIER-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 106.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.70
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(2-methoxyethylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of 2-[[4-[5-(2-methoxyethylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (CID 165152803) is 2-[[4-[5-(2-methoxyethylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[[4-[5-(2-methoxyethylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[[4-[5-(2-methoxyethylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is COCCNc1nc(-c2ccc(C=NN=C3SCC(=O)N3c3ccccc3C(C)C)cc2)nn1-c1ccc(OC(F)(F)C(F)(F)F)cc1.

What is the InChIKey of 2-[[4-[5-(2-methoxyethylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The InChIKey is IANWDPZTLQUIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F5N7O3S/c1-20(2)25-6-4-5-7-26(25)43-27(45)19-48-30(43)41-39-18-21-8-10-22(11-9-21)28-40-29(38-16-17-46-3)44(42-28)23-12-14-24(15-13-23)47-32(36,37)31(33,34)35/h4-15,18,20H,16-17,19H2,1-3H3,(H,38,40,42).

What are the key properties of 2-[[4-[5-(2-methoxyethylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

2-[[4-[5-(2-methoxyethylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 687.70 g/mol, XLogP of 7.12, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-(2-methoxyethylamino)-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 165152803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).